- InChI
- InChI=1S/C9H14N2O/c1-7(2)6-8-9(12)11(3)5-4-10-8/h4-5,7H,6H2,1-3H3
- InChI Key
- TZUVQXWVTMFJMV-UHFFFAOYSA-N
- Formula
- C9H14N2O
- SMILES
- CC(C)Cc1nccn(C)c1=O
- Molecular Weight1
- 166.22
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5243 | Relay (... Calculated Property | |
| ΔfG° | 98.97 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -107.75 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 68.87 | kJ/mol | Relay (... Calculated Property |
| IE | 8.52 | eV | Relay (... Calculated Property |
| log10WS | -0.25 | Relay (... Calculated Property | |
| logPoct/wat | 0.979 | Crippen Calculated Property | |
| McVol | 139.740 | ml/mol | McGowan Calculated Property |
| Pc | 2875.63 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [1397.00; 1397.00] |
|
|
| Inp | 1397.00 | NIST | |
| Inp | 1397.00 | NIST | |
| Tboil | 541.30 | K | Relay (... Calculated Property |
| Tc | 738.04 | K | Relay (... Calculated Property |
| Tfus | 322.77 | K | Relay (... Calculated Property |
| Vc | 0.520 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 1-methyl-3-isobutyl-2(1H)-pyrazinone.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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